摘要
采用分子动力学(MD)方法,以研究低聚体在聚甲基丙烯酸甲酯中的扩散为例,通过分析高分子链长、低聚体含量、聚合度和温度对扩散系数的影响,揭示小分子在聚合物中扩散过程。通过比较扩散系数的模拟值与实验值,发现两者比值在4左右。为获得小分子在聚合物中的扩散系数提供了一种较好的方法。
Diffusion of oligomer in amorphous poly（methyl methacrylate） （PMMA） was studied based on molecular dynamic （MD） simulation. The influence of chain length, content of oligomer, polymerization degree, and temperature on diffusion coefficient was analyzed to reveal the diffusion process of small molecular in polymer. It was found that the ratio of the calculated and experimental values was about four by comparison with the calculated diffusion coefficients and experimental values found in the literature. This work provides a useful method for obtaining diffusion coefficient, which is the key parameter in migration model.
出处
《包装工程》
CAS
CSCD
北大核心
2009年第3期25-27,46,共4页
Packaging Engineering
基金
广东省自然科学基金项目(07005952)
珠海市科技计划项目(PB20051013)资助
关键词
小分子
扩散
分子动力学模拟
small molecular
diffusion
molecular dynamic simulation
